5-(propan-2-yl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 12597
• Molecular Formular: C5H9N3S
• Molecular Mass: 143.21006
• Monoisotopic Mass: 143.0517183
• SMILES: s1c(nnc1N)C(C)C
• Canonical SMILES: CC(c1nnc(s1)N)C
• InChI: InChI=1S/C5H9N3S/c1-3(2)4-7-8-5(6)9-4/h3H,1-2H3,(H2,6,8)
• InChIKey: IGBPZWZBEPBBTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-isopropyl-1,3,4-thiadiazol-2-amine
• Synonyms: 5-Isopropyl-[1,3,4]thiadiazol-2-ylamine; 5-isopropyl-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 27115-74-8
• MDL Number: MFCD00466388
• PubChem SID: 160975904
• PubChem CID: 147151

CALCULATED PROPERTIES

• Acid pKa: 15.012963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.97018236
• LogD (pH = 7.4): 0.97020257
• Log P: 0.9702028
• Molar Refractivity: 39.205 cm^3
• Polarizability: 13.868026 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.222
• Hydrophobicity(logP): 1.48

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%